tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate

C33H32F6N6O4 — CID 144505188

IUPACtert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1=C(N)C(F)(F)F
InChIInChI=1S/C33H32F6N6O4/c1-32(2,3)49-31(48)45-10-8-24(28(45)29(40)33(37,38)39)43-16-26(46)44-25(13-17-11-19(34)15-20(35)12-17)27-21(5-4-9-42-27)18-6-7-23(36)22(14-18)30(41)47/h4-7,9,11-12,14-15,25H,8,10,13,16,40H2,1-3H3,(H2,41,47)(H,44,46)/b29-28?,43-24+/t25-/m0/s1
InChIKeyAGBFWKXZJGNOHN-XPRMUCBPSA-N
MW690.65 g/mol
LogP5.48
Rot. Bonds8

About tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate

tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate (PubChem CID 144505188) has the molecular formula C33H32F6N6O4 and a molecular weight of 690.65 g/mol. Its IUPAC name is tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate
PubChem CID144505188
Molecular FormulaC33H32F6N6O4
Molecular Weight690.65 g/mol
Exact Mass690.24
IUPAC Nametert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1=C(N)C(F)(F)F
InChIInChI=1S/C33H32F6N6O4/c1-32(2,3)49-31(48)45-10-8-24(28(45)29(40)33(37,38)39)43-16-26(46)44-25(13-17-11-19(34)15-20(35)12-17)27-21(5-4-9-42-27)18-6-7-23(36)22(14-18)30(41)47/h4-7,9,11-12,14-15,25H,8,10,13,16,40H2,1-3H3,(H2,41,47)(H,44,46)/b29-28?,43-24+/t25-/m0/s1
InChIKeyAGBFWKXZJGNOHN-XPRMUCBPSA-N
XLogP5.48
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate (CID 144505188) is tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1=C(N)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate?
The InChIKey is AGBFWKXZJGNOHN-XPRMUCBPSA-N. The full InChI is InChI=1S/C33H32F6N6O4/c1-32(2,3)49-31(48)45-10-8-24(28(45)29(40)33(37,38)39)43-16-26(46)44-25(13-17-11-19(34)15-20(35)12-17)27-21(5-4-9-42-27)18-6-7-23(36)22(14-18)30(41)47/h4-7,9,11-12,14-15,25H,8,10,13,16,40H2,1-3H3,(H2,41,47)(H,44,46)/b29-28?,43-24+/t25-/m0/s1.
What are the key properties of tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate?
tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate has a molecular weight of 690.65 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate is sourced from PubChem (CID 144505188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).